Molecule

ID:17303

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O₃
Molecular Mass
207.18606
Exact Mass
207.06439116
Charge
0
InChI
InChI=1S/C9H9N3O3/c13-2-1-6-4-10-8-3-7(9(14)15)11-12(8)5-6/h3-5,13H,1-2H2,(H,14,15)
InChIKey
HEYXKTSVKRVGOU-UHFFFAOYSA-N
Canonic Smiles
OCCc1cnc2n(c1)nc(c2)C(=O)O
Isomeric Smiles
n12c(cc(n1)C(=O)O)ncc(c2)CCO
Calculated Properties
JChem
Acid pKa
3.134331
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.1212864
LogD (pH = 7.4)
-3.238626
Log P
0.21771729
Molar Refractivity
62.2287
Polarizability
19.072987
Polar Surface Area
87.72
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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